USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 366 hydrogens (6 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 18 ASN : amide:sc= 0.958 K(o=3.5,f=-7.4!) USER MOD Set 1.2: A 22 LYS NZ :NH3+ 153:sc= 2.18 (180deg=0.841) USER MOD Set 1.3: A 35 SER OG : rot 180:sc= 0.416 USER MOD Set 2.1: A 23 ASN : amide:sc= -0.0948 K(o=0.5,f=-6.2!) USER MOD Set 2.2: A 27 ASN : amide:sc= 0.595 K(o=0.5,f=-2.9!) USER MOD Set 3.1: A 10 THR OG1 : rot 144:sc= 1.53 USER MOD Set 3.2: A 24 GLN : amide:sc= -1.15! C(o=0.38!,f=-0.33!) USER MOD Set 4.1: A 1 PCA N :NH3+ -91:sc= 0.504 (180deg=0) USER MOD Set 4.2: A 2 LYS NZ :NH3+ 159:sc= 1.99 (180deg=1.41) USER MOD Single : A 8 SER OG : rot 161:sc= 1.26 USER MOD Single : A 12 SER OG : rot -70:sc= 0.864 USER MOD Single : A 17 ASN : amide:sc= 0.73 K(o=0.73,f=-7.4!) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ -170:sc= 1.58 (180deg=0.949) USER MOD Single : A 33 HIS : no HD1:sc= -0.776 K(o=-0.78,f=-1.4) USER MOD Single : A 37 ASN : amide:sc= -0.288 X(o=-0.29,f=-0.63) USER MOD Single : A 38 TYR OH : rot -29:sc= 1.18 USER MOD Single : A 43 HIS : no HD1:sc= -0.038 X(o=-0.038,f=-0.00016) USER MOD Single : A 44 LYS NZ :NH3+ 150:sc= 3.21 (180deg=0.989) USER MOD Single : A 48 TYR OH : rot -141:sc= 1.25 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -2.325 -2.204 1.547 1.00 1.00 N HETATM 2 CA PCA A 1 -2.102 -1.957 2.956 1.00 1.00 C HETATM 3 CB PCA A 1 -1.796 -3.340 3.561 1.00 1.00 C HETATM 4 CG PCA A 1 -1.422 -4.205 2.348 1.00 1.00 C HETATM 5 CD PCA A 1 -1.827 -3.363 1.156 1.00 1.00 C HETATM 6 OE PCA A 1 -1.576 -3.646 -0.012 1.00 1.00 O HETATM 7 C PCA A 1 -0.929 -0.981 3.073 1.00 1.00 C HETATM 8 O PCA A 1 -1.116 0.168 3.465 1.00 1.00 O HETATM 0 H2 PCA A 1 -3.016 -1.519 1.180 1.00 1.00 H new HETATM 0 HA PCA A 1 -2.946 -1.509 3.480 1.00 1.00 H new HETATM 0 HB2 PCA A 1 -0.979 -3.288 4.281 1.00 1.00 H new HETATM 0 HB3 PCA A 1 -2.660 -3.745 4.088 1.00 1.00 H new HETATM 0 HG2 PCA A 1 -0.356 -4.431 2.333 1.00 1.00 H new HETATM 0 HG3 PCA A 1 -1.950 -5.159 2.360 1.00 1.00 H new ATOM 15 N LYS A 2 0.269 -1.428 2.674 1.00 1.00 N ATOM 16 CA LYS A 2 1.444 -0.572 2.628 1.00 1.00 C ATOM 17 C LYS A 2 1.180 0.649 1.744 1.00 1.00 C ATOM 18 O LYS A 2 0.441 0.544 0.761 1.00 1.00 O ATOM 19 CB LYS A 2 2.703 -1.349 2.191 1.00 1.00 C ATOM 20 CG LYS A 2 2.900 -1.584 0.680 1.00 1.00 C ATOM 21 CD LYS A 2 2.120 -2.777 0.095 1.00 1.00 C ATOM 22 CE LYS A 2 1.405 -2.413 -1.215 1.00 1.00 C ATOM 23 NZ LYS A 2 0.168 -1.653 -0.964 1.00 1.00 N ATOM 0 H LYS A 2 0.442 -2.388 2.377 1.00 1.00 H new ATOM 0 HA LYS A 2 1.644 -0.214 3.638 1.00 1.00 H new ATOM 0 HB2 LYS A 2 3.576 -0.815 2.566 1.00 1.00 H new ATOM 0 HB3 LYS A 2 2.688 -2.321 2.684 1.00 1.00 H new ATOM 0 HG2 LYS A 2 2.605 -0.681 0.146 1.00 1.00 H new ATOM 0 HG3 LYS A 2 3.962 -1.735 0.487 1.00 1.00 H new ATOM 0 HD2 LYS A 2 2.806 -3.605 -0.085 1.00 1.00 H new ATOM 0 HD3 LYS A 2 1.387 -3.123 0.824 1.00 1.00 H new ATOM 0 HE2 LYS A 2 2.073 -1.824 -1.844 1.00 1.00 H new ATOM 0 HE3 LYS A 2 1.168 -3.323 -1.766 1.00 1.00 H new ATOM 0 HZ1 LYS A 2 -0.096 -1.127 -1.821 1.00 1.00 H new ATOM 0 HZ2 LYS A 2 -0.598 -2.310 -0.711 1.00 1.00 H new ATOM 0 HZ3 LYS A 2 0.324 -0.985 -0.182 1.00 1.00 H new ATOM 37 N LEU A 3 1.801 1.781 2.083 1.00 1.00 N ATOM 38 CA LEU A 3 1.660 3.028 1.350 1.00 1.00 C ATOM 39 C LEU A 3 2.232 2.918 -0.066 1.00 1.00 C ATOM 40 O LEU A 3 3.065 2.055 -0.340 1.00 1.00 O ATOM 41 CB LEU A 3 2.399 4.153 2.084 1.00 1.00 C ATOM 42 CG LEU A 3 1.822 4.512 3.463 1.00 1.00 C ATOM 43 CD1 LEU A 3 2.925 5.183 4.288 1.00 1.00 C ATOM 44 CD2 LEU A 3 0.625 5.458 3.340 1.00 1.00 C ATOM 0 H LEU A 3 2.424 1.852 2.888 1.00 1.00 H new ATOM 0 HA LEU A 3 0.594 3.247 1.285 1.00 1.00 H new ATOM 0 HB2 LEU A 3 3.443 3.863 2.207 1.00 1.00 H new ATOM 0 HB3 LEU A 3 2.388 5.045 1.458 1.00 1.00 H new ATOM 0 HG LEU A 3 1.475 3.600 3.949 1.00 1.00 H new ATOM 0 HD11 LEU A 3 2.535 5.446 5.271 1.00 1.00 H new ATOM 0 HD12 LEU A 3 3.763 4.496 4.402 1.00 1.00 H new ATOM 0 HD13 LEU A 3 3.262 6.086 3.778 1.00 1.00 H new ATOM 0 HD21 LEU A 3 0.242 5.691 4.333 1.00 1.00 H new ATOM 0 HD22 LEU A 3 0.938 6.378 2.847 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -0.158 4.979 2.752 1.00 1.00 H new ATOM 56 N CYS A 4 1.809 3.833 -0.943 1.00 1.00 N ATOM 57 CA CYS A 4 2.397 4.050 -2.260 1.00 1.00 C ATOM 58 C CYS A 4 2.845 5.503 -2.307 1.00 1.00 C ATOM 59 O CYS A 4 2.034 6.401 -2.071 1.00 1.00 O ATOM 60 CB CYS A 4 1.418 3.768 -3.409 1.00 1.00 C ATOM 61 SG CYS A 4 1.232 2.031 -3.840 1.00 1.00 S ATOM 0 H CYS A 4 1.027 4.458 -0.747 1.00 1.00 H new ATOM 0 HA CYS A 4 3.227 3.357 -2.398 1.00 1.00 H new ATOM 0 HB2 CYS A 4 0.440 4.167 -3.139 1.00 1.00 H new ATOM 0 HB3 CYS A 4 1.752 4.312 -4.292 1.00 1.00 H new ATOM 66 N GLU A 5 4.128 5.722 -2.607 1.00 1.00 N ATOM 67 CA GLU A 5 4.702 7.038 -2.825 1.00 1.00 C ATOM 68 C GLU A 5 4.310 7.500 -4.231 1.00 1.00 C ATOM 69 O GLU A 5 5.124 7.475 -5.151 1.00 1.00 O ATOM 70 CB GLU A 5 6.229 6.958 -2.676 1.00 1.00 C ATOM 71 CG GLU A 5 6.645 6.464 -1.287 1.00 1.00 C ATOM 72 CD GLU A 5 8.136 6.682 -1.049 1.00 1.00 C ATOM 73 OE1 GLU A 5 8.511 7.602 -0.326 1.00 1.00 O ATOM 74 OE2 GLU A 5 8.974 5.816 -1.680 1.00 1.00 O ATOM 0 H GLU A 5 4.806 4.967 -2.706 1.00 1.00 H new ATOM 0 HA GLU A 5 4.328 7.754 -2.093 1.00 1.00 H new ATOM 0 HB2 GLU A 5 6.633 6.288 -3.435 1.00 1.00 H new ATOM 0 HB3 GLU A 5 6.663 7.942 -2.856 1.00 1.00 H new ATOM 0 HG2 GLU A 5 6.071 6.990 -0.524 1.00 1.00 H new ATOM 0 HG3 GLU A 5 6.409 5.404 -1.189 1.00 1.00 H new ATOM 82 N ARG A 6 3.050 7.888 -4.413 1.00 1.00 N ATOM 83 CA ARG A 6 2.565 8.349 -5.705 1.00 1.00 C ATOM 84 C ARG A 6 3.151 9.744 -5.935 1.00 1.00 C ATOM 85 O ARG A 6 3.024 10.597 -5.055 1.00 1.00 O ATOM 86 CB ARG A 6 1.025 8.398 -5.709 1.00 1.00 C ATOM 87 CG ARG A 6 0.321 7.616 -6.829 1.00 1.00 C ATOM 88 CD ARG A 6 0.193 8.363 -8.169 1.00 1.00 C ATOM 89 NE ARG A 6 -0.239 9.763 -8.013 1.00 1.00 N ATOM 90 CZ ARG A 6 -1.453 10.184 -7.627 1.00 1.00 C ATOM 91 NH1 ARG A 6 -2.430 9.303 -7.395 1.00 1.00 N ATOM 92 NH2 ARG A 6 -1.681 11.487 -7.459 1.00 1.00 N ATOM 0 H ARG A 6 2.345 7.891 -3.676 1.00 1.00 H new ATOM 0 HA ARG A 6 2.872 7.671 -6.501 1.00 1.00 H new ATOM 0 HB2 ARG A 6 0.668 8.019 -4.751 1.00 1.00 H new ATOM 0 HB3 ARG A 6 0.716 9.441 -5.774 1.00 1.00 H new ATOM 0 HG2 ARG A 6 0.866 6.687 -7.000 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -0.677 7.342 -6.487 1.00 1.00 H new ATOM 0 HD2 ARG A 6 1.154 8.341 -8.683 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -0.521 7.838 -8.804 1.00 1.00 H new ATOM 0 HE ARG A 6 0.453 10.483 -8.219 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -2.255 8.305 -7.511 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -3.351 9.628 -7.102 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -0.933 12.161 -7.624 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -2.603 11.810 -7.166 1.00 1.00 H new ATOM 106 N PRO A 7 3.782 10.020 -7.086 1.00 1.00 N ATOM 107 CA PRO A 7 4.142 11.384 -7.419 1.00 1.00 C ATOM 108 C PRO A 7 2.856 12.207 -7.536 1.00 1.00 C ATOM 109 O PRO A 7 1.790 11.657 -7.827 1.00 1.00 O ATOM 110 CB PRO A 7 4.929 11.302 -8.729 1.00 1.00 C ATOM 111 CG PRO A 7 4.432 10.005 -9.367 1.00 1.00 C ATOM 112 CD PRO A 7 4.116 9.110 -8.168 1.00 1.00 C ATOM 0 HA PRO A 7 4.758 11.874 -6.665 1.00 1.00 H new ATOM 0 HB2 PRO A 7 4.734 12.163 -9.368 1.00 1.00 H new ATOM 0 HB3 PRO A 7 6.004 11.274 -8.550 1.00 1.00 H new ATOM 0 HG2 PRO A 7 3.549 10.175 -9.984 1.00 1.00 H new ATOM 0 HG3 PRO A 7 5.190 9.559 -10.011 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.286 8.438 -8.387 1.00 1.00 H new ATOM 0 HD3 PRO A 7 4.971 8.486 -7.907 1.00 1.00 H new ATOM 120 N SER A 8 2.963 13.511 -7.271 1.00 1.00 N ATOM 121 CA SER A 8 1.881 14.488 -7.260 1.00 1.00 C ATOM 122 C SER A 8 0.686 14.107 -8.130 1.00 1.00 C ATOM 123 O SER A 8 -0.422 13.899 -7.630 1.00 1.00 O ATOM 124 CB SER A 8 2.436 15.823 -7.745 1.00 1.00 C ATOM 125 OG SER A 8 3.126 15.653 -8.973 1.00 1.00 O ATOM 0 H SER A 8 3.863 13.935 -7.045 1.00 1.00 H new ATOM 0 HA SER A 8 1.511 14.539 -6.236 1.00 1.00 H new ATOM 0 HB2 SER A 8 1.623 16.538 -7.873 1.00 1.00 H new ATOM 0 HB3 SER A 8 3.110 16.238 -6.996 1.00 1.00 H new ATOM 0 HG SER A 8 3.210 16.519 -9.424 1.00 1.00 H new ATOM 131 N GLY A 9 0.894 14.090 -9.445 1.00 1.00 N ATOM 132 CA GLY A 9 -0.164 13.945 -10.431 1.00 1.00 C ATOM 133 C GLY A 9 -0.826 15.300 -10.677 1.00 1.00 C ATOM 134 O GLY A 9 -0.948 15.728 -11.820 1.00 1.00 O ATOM 0 H GLY A 9 1.822 14.179 -9.858 1.00 1.00 H new ATOM 0 HA2 GLY A 9 0.245 13.554 -11.363 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -0.904 13.226 -10.081 1.00 1.00 H new ATOM 138 N THR A 10 -1.175 16.007 -9.600 1.00 1.00 N ATOM 139 CA THR A 10 -1.892 17.268 -9.633 1.00 1.00 C ATOM 140 C THR A 10 -0.879 18.379 -9.898 1.00 1.00 C ATOM 141 O THR A 10 -0.949 19.099 -10.890 1.00 1.00 O ATOM 142 CB THR A 10 -2.494 17.467 -8.233 1.00 1.00 C ATOM 143 OG1 THR A 10 -1.522 17.126 -7.254 1.00 1.00 O ATOM 144 CG2 THR A 10 -3.707 16.575 -7.978 1.00 1.00 C ATOM 0 H THR A 10 -0.955 15.700 -8.652 1.00 1.00 H new ATOM 0 HA THR A 10 -2.666 17.280 -10.401 1.00 1.00 H new ATOM 0 HB THR A 10 -2.802 18.511 -8.173 1.00 1.00 H new ATOM 0 HG1 THR A 10 -1.611 17.724 -6.483 1.00 1.00 H new ATOM 0 HG21 THR A 10 -4.089 16.759 -6.974 1.00 1.00 H new ATOM 0 HG22 THR A 10 -4.484 16.799 -8.709 1.00 1.00 H new ATOM 0 HG23 THR A 10 -3.415 15.529 -8.069 1.00 1.00 H new ATOM 152 N TRP A 11 0.096 18.493 -9.000 1.00 1.00 N ATOM 153 CA TRP A 11 1.239 19.368 -9.161 1.00 1.00 C ATOM 154 C TRP A 11 2.166 18.775 -10.223 1.00 1.00 C ATOM 155 O TRP A 11 3.216 18.215 -9.902 1.00 1.00 O ATOM 156 CB TRP A 11 1.925 19.544 -7.804 1.00 1.00 C ATOM 157 CG TRP A 11 2.833 20.725 -7.676 1.00 1.00 C ATOM 158 CD1 TRP A 11 3.834 21.074 -8.516 1.00 1.00 C ATOM 159 CD2 TRP A 11 2.844 21.720 -6.616 1.00 1.00 C ATOM 160 NE1 TRP A 11 4.444 22.223 -8.064 1.00 1.00 N ATOM 161 CE2 TRP A 11 3.872 22.665 -6.890 1.00 1.00 C ATOM 162 CE3 TRP A 11 2.089 21.908 -5.442 1.00 1.00 C ATOM 163 CZ2 TRP A 11 4.140 23.739 -6.032 1.00 1.00 C ATOM 164 CZ3 TRP A 11 2.377 22.952 -4.551 1.00 1.00 C ATOM 165 CH2 TRP A 11 3.426 23.841 -4.828 1.00 1.00 C ATOM 0 H TRP A 11 0.108 17.967 -8.126 1.00 1.00 H new ATOM 0 HA TRP A 11 0.939 20.358 -9.504 1.00 1.00 H new ATOM 0 HB2 TRP A 11 1.154 19.619 -7.037 1.00 1.00 H new ATOM 0 HB3 TRP A 11 2.501 18.643 -7.591 1.00 1.00 H new ATOM 0 HD1 TRP A 11 4.113 20.533 -9.408 1.00 1.00 H new ATOM 0 HE1 TRP A 11 5.219 22.687 -8.537 1.00 1.00 H new ATOM 0 HE3 TRP A 11 1.273 21.235 -5.224 1.00 1.00 H new ATOM 0 HZ2 TRP A 11 4.884 24.477 -6.293 1.00 1.00 H new ATOM 0 HZ3 TRP A 11 1.791 23.071 -3.652 1.00 1.00 H new ATOM 0 HH2 TRP A 11 3.685 24.607 -4.112 1.00 1.00 H new ATOM 176 N SER A 12 1.812 18.913 -11.500 1.00 1.00 N ATOM 177 CA SER A 12 2.516 18.224 -12.570 1.00 1.00 C ATOM 178 C SER A 12 3.703 19.087 -13.020 1.00 1.00 C ATOM 179 O SER A 12 3.789 19.501 -14.174 1.00 1.00 O ATOM 180 CB SER A 12 1.526 17.979 -13.723 1.00 1.00 C ATOM 181 OG SER A 12 0.208 17.773 -13.248 1.00 1.00 O ATOM 0 H SER A 12 1.039 19.499 -11.815 1.00 1.00 H new ATOM 0 HA SER A 12 2.904 17.262 -12.234 1.00 1.00 H new ATOM 0 HB2 SER A 12 1.539 18.832 -14.401 1.00 1.00 H new ATOM 0 HB3 SER A 12 1.845 17.110 -14.298 1.00 1.00 H new ATOM 0 HG SER A 12 0.158 16.910 -12.787 1.00 1.00 H new ATOM 187 N GLY A 13 4.621 19.370 -12.091 1.00 1.00 N ATOM 188 CA GLY A 13 5.745 20.262 -12.322 1.00 1.00 C ATOM 189 C GLY A 13 6.713 20.225 -11.143 1.00 1.00 C ATOM 190 O GLY A 13 6.518 19.453 -10.205 1.00 1.00 O ATOM 0 H GLY A 13 4.598 18.978 -11.149 1.00 1.00 H new ATOM 0 HA2 GLY A 13 6.265 19.972 -13.235 1.00 1.00 H new ATOM 0 HA3 GLY A 13 5.384 21.280 -12.471 1.00 1.00 H new ATOM 194 N VAL A 14 7.748 21.070 -11.193 1.00 1.00 N ATOM 195 CA VAL A 14 8.706 21.223 -10.103 1.00 1.00 C ATOM 196 C VAL A 14 7.931 21.595 -8.836 1.00 1.00 C ATOM 197 O VAL A 14 7.022 22.422 -8.889 1.00 1.00 O ATOM 198 CB VAL A 14 9.769 22.277 -10.469 1.00 1.00 C ATOM 199 CG1 VAL A 14 10.815 22.430 -9.357 1.00 1.00 C ATOM 200 CG2 VAL A 14 10.495 21.895 -11.766 1.00 1.00 C ATOM 0 H VAL A 14 7.942 21.668 -11.996 1.00 1.00 H new ATOM 0 HA VAL A 14 9.242 20.291 -9.925 1.00 1.00 H new ATOM 0 HB VAL A 14 9.242 23.222 -10.602 1.00 1.00 H new ATOM 0 HG11 VAL A 14 11.549 23.181 -9.649 1.00 1.00 H new ATOM 0 HG12 VAL A 14 10.323 22.742 -8.435 1.00 1.00 H new ATOM 0 HG13 VAL A 14 11.317 21.476 -9.196 1.00 1.00 H new ATOM 0 HG21 VAL A 14 11.240 22.654 -12.003 1.00 1.00 H new ATOM 0 HG22 VAL A 14 10.987 20.931 -11.637 1.00 1.00 H new ATOM 0 HG23 VAL A 14 9.774 21.828 -12.580 1.00 1.00 H new ATOM 210 N CYS A 15 8.300 21.012 -7.695 1.00 1.00 N ATOM 211 CA CYS A 15 7.493 21.092 -6.481 1.00 1.00 C ATOM 212 C CYS A 15 7.535 22.458 -5.805 1.00 1.00 C ATOM 213 O CYS A 15 6.645 22.764 -5.020 1.00 1.00 O ATOM 214 CB CYS A 15 7.976 20.065 -5.459 1.00 1.00 C ATOM 215 SG CYS A 15 9.317 20.658 -4.409 1.00 1.00 S ATOM 0 H CYS A 15 9.161 20.475 -7.588 1.00 1.00 H new ATOM 0 HA CYS A 15 6.469 20.899 -6.802 1.00 1.00 H new ATOM 0 HB2 CYS A 15 7.137 19.771 -4.829 1.00 1.00 H new ATOM 0 HB3 CYS A 15 8.308 19.170 -5.986 1.00 1.00 H new ATOM 220 N GLY A 16 8.604 23.232 -6.000 1.00 1.00 N ATOM 221 CA GLY A 16 8.784 24.517 -5.339 1.00 1.00 C ATOM 222 C GLY A 16 9.114 24.406 -3.842 1.00 1.00 C ATOM 223 O GLY A 16 10.055 25.045 -3.380 1.00 1.00 O ATOM 0 H GLY A 16 9.370 22.980 -6.624 1.00 1.00 H new ATOM 0 HA2 GLY A 16 9.585 25.062 -5.838 1.00 1.00 H new ATOM 0 HA3 GLY A 16 7.875 25.106 -5.458 1.00 1.00 H new ATOM 227 N ASN A 17 8.347 23.629 -3.068 1.00 1.00 N ATOM 228 CA ASN A 17 8.418 23.619 -1.614 1.00 1.00 C ATOM 229 C ASN A 17 7.650 22.432 -1.019 1.00 1.00 C ATOM 230 O ASN A 17 6.528 22.136 -1.430 1.00 1.00 O ATOM 231 CB ASN A 17 7.837 24.932 -1.075 1.00 1.00 C ATOM 232 CG ASN A 17 7.711 24.889 0.441 1.00 1.00 C ATOM 233 OD1 ASN A 17 6.649 24.572 0.965 1.00 1.00 O ATOM 234 ND2 ASN A 17 8.797 25.164 1.157 1.00 1.00 N ATOM 0 H ASN A 17 7.653 22.984 -3.445 1.00 1.00 H new ATOM 0 HA ASN A 17 9.463 23.519 -1.322 1.00 1.00 H new ATOM 0 HB2 ASN A 17 8.477 25.764 -1.367 1.00 1.00 H new ATOM 0 HB3 ASN A 17 6.858 25.111 -1.520 1.00 1.00 H new ATOM 0 HD21 ASN A 17 8.763 25.114 2.175 1.00 1.00 H new ATOM 0 HD22 ASN A 17 9.665 25.425 0.688 1.00 1.00 H new ATOM 241 N ASN A 18 8.251 21.782 -0.013 1.00 1.00 N ATOM 242 CA ASN A 18 7.707 20.635 0.697 1.00 1.00 C ATOM 243 C ASN A 18 6.310 20.884 1.247 1.00 1.00 C ATOM 244 O ASN A 18 5.373 20.165 0.918 1.00 1.00 O ATOM 245 CB ASN A 18 8.663 20.269 1.837 1.00 1.00 C ATOM 246 CG ASN A 18 8.271 18.941 2.467 1.00 1.00 C ATOM 247 OD1 ASN A 18 7.409 18.884 3.340 1.00 1.00 O ATOM 248 ND2 ASN A 18 8.862 17.840 2.019 1.00 1.00 N ATOM 0 H ASN A 18 9.168 22.059 0.337 1.00 1.00 H new ATOM 0 HA ASN A 18 7.615 19.814 -0.014 1.00 1.00 H new ATOM 0 HB2 ASN A 18 9.683 20.209 1.457 1.00 1.00 H new ATOM 0 HB3 ASN A 18 8.650 21.053 2.594 1.00 1.00 H new ATOM 0 HD21 ASN A 18 8.602 16.930 2.400 1.00 1.00 H new ATOM 0 HD22 ASN A 18 9.576 17.904 1.294 1.00 1.00 H new ATOM 255 N ASN A 19 6.200 21.880 2.121 1.00 1.00 N ATOM 256 CA ASN A 19 4.954 22.253 2.783 1.00 1.00 C ATOM 257 C ASN A 19 3.834 22.516 1.777 1.00 1.00 C ATOM 258 O ASN A 19 2.726 22.008 1.940 1.00 1.00 O ATOM 259 CB ASN A 19 5.154 23.450 3.716 1.00 1.00 C ATOM 260 CG ASN A 19 3.838 23.801 4.401 1.00 1.00 C ATOM 261 OD1 ASN A 19 3.374 23.065 5.265 1.00 1.00 O ATOM 262 ND2 ASN A 19 3.218 24.912 4.017 1.00 1.00 N ATOM 0 H ASN A 19 6.991 22.463 2.395 1.00 1.00 H new ATOM 0 HA ASN A 19 4.648 21.404 3.394 1.00 1.00 H new ATOM 0 HB2 ASN A 19 5.912 23.216 4.464 1.00 1.00 H new ATOM 0 HB3 ASN A 19 5.519 24.307 3.149 1.00 1.00 H new ATOM 0 HD21 ASN A 19 2.329 25.174 4.444 1.00 1.00 H new ATOM 0 HD22 ASN A 19 3.631 25.503 3.295 1.00 1.00 H new ATOM 269 N ALA A 20 4.113 23.300 0.735 1.00 1.00 N ATOM 270 CA ALA A 20 3.122 23.564 -0.297 1.00 1.00 C ATOM 271 C ALA A 20 2.703 22.263 -0.979 1.00 1.00 C ATOM 272 O ALA A 20 1.514 21.960 -1.036 1.00 1.00 O ATOM 273 CB ALA A 20 3.661 24.547 -1.330 1.00 1.00 C ATOM 0 H ALA A 20 5.012 23.758 0.588 1.00 1.00 H new ATOM 0 HA ALA A 20 2.249 24.010 0.179 1.00 1.00 H new ATOM 0 HB1 ALA A 20 2.902 24.728 -2.091 1.00 1.00 H new ATOM 0 HB2 ALA A 20 3.915 25.487 -0.840 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.552 24.130 -1.799 1.00 1.00 H new ATOM 279 N CYS A 21 3.679 21.504 -1.492 1.00 1.00 N ATOM 280 CA CYS A 21 3.427 20.237 -2.172 1.00 1.00 C ATOM 281 C CYS A 21 2.531 19.338 -1.310 1.00 1.00 C ATOM 282 O CYS A 21 1.474 18.889 -1.755 1.00 1.00 O ATOM 283 CB CYS A 21 4.755 19.523 -2.464 1.00 1.00 C ATOM 284 SG CYS A 21 4.658 17.715 -2.572 1.00 1.00 S ATOM 0 H CYS A 21 4.666 21.756 -1.445 1.00 1.00 H new ATOM 0 HA CYS A 21 2.917 20.443 -3.113 1.00 1.00 H new ATOM 0 HB2 CYS A 21 5.155 19.905 -3.403 1.00 1.00 H new ATOM 0 HB3 CYS A 21 5.469 19.786 -1.683 1.00 1.00 H new ATOM 289 N LYS A 22 2.973 19.114 -0.069 1.00 1.00 N ATOM 290 CA LYS A 22 2.291 18.370 0.978 1.00 1.00 C ATOM 291 C LYS A 22 0.844 18.833 1.088 1.00 1.00 C ATOM 292 O LYS A 22 -0.074 18.041 0.874 1.00 1.00 O ATOM 293 CB LYS A 22 3.064 18.598 2.290 1.00 1.00 C ATOM 294 CG LYS A 22 2.408 18.034 3.560 1.00 1.00 C ATOM 295 CD LYS A 22 3.139 18.460 4.851 1.00 1.00 C ATOM 296 CE LYS A 22 4.670 18.617 4.769 1.00 1.00 C ATOM 297 NZ LYS A 22 5.388 17.377 4.421 1.00 1.00 N ATOM 0 H LYS A 22 3.875 19.473 0.245 1.00 1.00 H new ATOM 0 HA LYS A 22 2.268 17.304 0.752 1.00 1.00 H new ATOM 0 HB2 LYS A 22 4.054 18.154 2.188 1.00 1.00 H new ATOM 0 HB3 LYS A 22 3.207 19.670 2.423 1.00 1.00 H new ATOM 0 HG2 LYS A 22 1.372 18.369 3.607 1.00 1.00 H new ATOM 0 HG3 LYS A 22 2.389 16.946 3.501 1.00 1.00 H new ATOM 0 HD2 LYS A 22 2.718 19.410 5.181 1.00 1.00 H new ATOM 0 HD3 LYS A 22 2.915 17.726 5.625 1.00 1.00 H new ATOM 0 HE2 LYS A 22 4.906 19.380 4.028 1.00 1.00 H new ATOM 0 HE3 LYS A 22 5.039 18.980 5.729 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 6.284 17.615 3.949 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 5.586 16.836 5.287 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 4.801 16.804 3.781 1.00 1.00 H new ATOM 311 N ASN A 23 0.659 20.106 1.457 1.00 1.00 N ATOM 312 CA ASN A 23 -0.656 20.681 1.688 1.00 1.00 C ATOM 313 C ASN A 23 -1.518 20.421 0.464 1.00 1.00 C ATOM 314 O ASN A 23 -2.506 19.701 0.555 1.00 1.00 O ATOM 315 CB ASN A 23 -0.539 22.184 1.987 1.00 1.00 C ATOM 316 CG ASN A 23 -1.884 22.888 2.221 1.00 1.00 C ATOM 317 OD1 ASN A 23 -2.909 22.585 1.610 1.00 1.00 O ATOM 318 ND2 ASN A 23 -1.891 23.871 3.114 1.00 1.00 N ATOM 0 H ASN A 23 1.426 20.763 1.602 1.00 1.00 H new ATOM 0 HA ASN A 23 -1.123 20.217 2.557 1.00 1.00 H new ATOM 0 HB2 ASN A 23 0.087 22.320 2.869 1.00 1.00 H new ATOM 0 HB3 ASN A 23 -0.028 22.669 1.156 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -2.752 24.385 3.300 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -1.035 24.112 3.614 1.00 1.00 H new ATOM 325 N GLN A 24 -1.105 20.962 -0.685 1.00 1.00 N ATOM 326 CA GLN A 24 -1.820 20.817 -1.939 1.00 1.00 C ATOM 327 C GLN A 24 -2.243 19.369 -2.149 1.00 1.00 C ATOM 328 O GLN A 24 -3.416 19.121 -2.414 1.00 1.00 O ATOM 329 CB GLN A 24 -0.957 21.374 -3.082 1.00 1.00 C ATOM 330 CG GLN A 24 -1.516 21.111 -4.491 1.00 1.00 C ATOM 331 CD GLN A 24 -1.337 19.671 -4.980 1.00 1.00 C ATOM 332 OE1 GLN A 24 -2.255 19.071 -5.528 1.00 1.00 O ATOM 333 NE2 GLN A 24 -0.164 19.080 -4.768 1.00 1.00 N ATOM 0 H GLN A 24 -0.254 21.518 -0.763 1.00 1.00 H new ATOM 0 HA GLN A 24 -2.743 21.397 -1.918 1.00 1.00 H new ATOM 0 HB2 GLN A 24 -0.845 22.449 -2.944 1.00 1.00 H new ATOM 0 HB3 GLN A 24 0.040 20.938 -3.013 1.00 1.00 H new ATOM 0 HG2 GLN A 24 -2.578 21.356 -4.500 1.00 1.00 H new ATOM 0 HG3 GLN A 24 -1.028 21.785 -5.195 1.00 1.00 H new ATOM 0 HE21 GLN A 24 0.590 19.593 -4.311 1.00 1.00 H new ATOM 0 HE22 GLN A 24 -0.019 18.114 -5.063 1.00 1.00 H new ATOM 342 N CYS A 25 -1.312 18.420 -2.023 1.00 1.00 N ATOM 343 CA CYS A 25 -1.653 17.027 -2.244 1.00 1.00 C ATOM 344 C CYS A 25 -2.800 16.607 -1.333 1.00 1.00 C ATOM 345 O CYS A 25 -3.869 16.253 -1.820 1.00 1.00 O ATOM 346 CB CYS A 25 -0.469 16.092 -2.022 1.00 1.00 C ATOM 347 SG CYS A 25 -1.024 14.394 -2.270 1.00 1.00 S ATOM 0 H CYS A 25 -0.338 18.592 -1.774 1.00 1.00 H new ATOM 0 HA CYS A 25 -1.955 16.944 -3.288 1.00 1.00 H new ATOM 0 HB2 CYS A 25 0.338 16.332 -2.715 1.00 1.00 H new ATOM 0 HB3 CYS A 25 -0.072 16.217 -1.015 1.00 1.00 H new ATOM 352 N ILE A 26 -2.584 16.651 -0.015 1.00 1.00 N ATOM 353 CA ILE A 26 -3.543 16.094 0.936 1.00 1.00 C ATOM 354 C ILE A 26 -4.828 16.934 0.996 1.00 1.00 C ATOM 355 O ILE A 26 -5.859 16.480 1.501 1.00 1.00 O ATOM 356 CB ILE A 26 -2.882 15.922 2.318 1.00 1.00 C ATOM 357 CG1 ILE A 26 -2.667 17.268 3.036 1.00 1.00 C ATOM 358 CG2 ILE A 26 -1.564 15.146 2.164 1.00 1.00 C ATOM 359 CD1 ILE A 26 -1.985 17.119 4.398 1.00 1.00 C ATOM 0 H ILE A 26 -1.756 17.065 0.414 1.00 1.00 H new ATOM 0 HA ILE A 26 -3.844 15.105 0.591 1.00 1.00 H new ATOM 0 HB ILE A 26 -3.560 15.349 2.951 1.00 1.00 H new ATOM 0 HG12 ILE A 26 -2.063 17.918 2.403 1.00 1.00 H new ATOM 0 HG13 ILE A 26 -3.631 17.759 3.171 1.00 1.00 H new ATOM 0 HG21 ILE A 26 -1.097 15.025 3.141 1.00 1.00 H new ATOM 0 HG22 ILE A 26 -1.767 14.165 1.735 1.00 1.00 H new ATOM 0 HG23 ILE A 26 -0.892 15.697 1.507 1.00 1.00 H new ATOM 0 HD11 ILE A 26 -1.862 18.102 4.853 1.00 1.00 H new ATOM 0 HD12 ILE A 26 -2.599 16.494 5.046 1.00 1.00 H new ATOM 0 HD13 ILE A 26 -1.007 16.655 4.267 1.00 1.00 H new ATOM 371 N ASN A 27 -4.771 18.160 0.471 1.00 1.00 N ATOM 372 CA ASN A 27 -5.879 19.091 0.420 1.00 1.00 C ATOM 373 C ASN A 27 -6.753 18.753 -0.790 1.00 1.00 C ATOM 374 O ASN A 27 -7.901 18.335 -0.619 1.00 1.00 O ATOM 375 CB ASN A 27 -5.275 20.498 0.385 1.00 1.00 C ATOM 376 CG ASN A 27 -6.264 21.644 0.476 1.00 1.00 C ATOM 377 OD1 ASN A 27 -7.448 21.496 0.200 1.00 1.00 O ATOM 378 ND2 ASN A 27 -5.756 22.808 0.874 1.00 1.00 N ATOM 0 H ASN A 27 -3.918 18.536 0.058 1.00 1.00 H new ATOM 0 HA ASN A 27 -6.535 19.030 1.288 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -4.566 20.589 1.208 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -4.707 20.606 -0.539 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -6.360 23.625 0.960 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -4.763 22.883 1.093 1.00 1.00 H new ATOM 385 N LEU A 28 -6.194 18.860 -1.999 1.00 1.00 N ATOM 386 CA LEU A 28 -6.915 18.635 -3.245 1.00 1.00 C ATOM 387 C LEU A 28 -7.253 17.153 -3.406 1.00 1.00 C ATOM 388 O LEU A 28 -8.429 16.796 -3.472 1.00 1.00 O ATOM 389 CB LEU A 28 -6.102 19.155 -4.443 1.00 1.00 C ATOM 390 CG LEU A 28 -6.278 20.662 -4.696 1.00 1.00 C ATOM 391 CD1 LEU A 28 -5.773 21.529 -3.537 1.00 1.00 C ATOM 392 CD2 LEU A 28 -5.533 21.041 -5.982 1.00 1.00 C ATOM 0 H LEU A 28 -5.214 19.109 -2.136 1.00 1.00 H new ATOM 0 HA LEU A 28 -7.851 19.192 -3.211 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -5.046 18.944 -4.274 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -6.398 18.607 -5.338 1.00 1.00 H new ATOM 0 HG LEU A 28 -7.347 20.854 -4.790 1.00 1.00 H new ATOM 0 HD11 LEU A 28 -5.925 22.581 -3.777 1.00 1.00 H new ATOM 0 HD12 LEU A 28 -6.324 21.280 -2.630 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -4.711 21.343 -3.379 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -5.652 22.108 -6.170 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -4.474 20.808 -5.871 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -5.943 20.477 -6.820 1.00 1.00 H new ATOM 404 N GLU A 29 -6.241 16.279 -3.445 1.00 1.00 N ATOM 405 CA GLU A 29 -6.476 14.839 -3.429 1.00 1.00 C ATOM 406 C GLU A 29 -6.502 14.421 -1.957 1.00 1.00 C ATOM 407 O GLU A 29 -6.325 15.258 -1.077 1.00 1.00 O ATOM 408 CB GLU A 29 -5.486 14.090 -4.345 1.00 1.00 C ATOM 409 CG GLU A 29 -4.011 14.444 -4.130 1.00 1.00 C ATOM 410 CD GLU A 29 -3.087 13.892 -5.211 1.00 1.00 C ATOM 411 OE1 GLU A 29 -3.354 12.828 -5.773 1.00 1.00 O ATOM 412 OE2 GLU A 29 -2.000 14.659 -5.490 1.00 1.00 O ATOM 0 H GLU A 29 -5.258 16.546 -3.488 1.00 1.00 H new ATOM 0 HA GLU A 29 -7.435 14.560 -3.865 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -5.613 13.018 -4.193 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -5.746 14.297 -5.383 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -3.908 15.529 -4.094 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -3.692 14.061 -3.161 1.00 1.00 H new ATOM 420 N LYS A 30 -6.848 13.172 -1.644 1.00 1.00 N ATOM 421 CA LYS A 30 -7.133 12.753 -0.267 1.00 1.00 C ATOM 422 C LYS A 30 -6.031 11.886 0.345 1.00 1.00 C ATOM 423 O LYS A 30 -6.228 11.281 1.403 1.00 1.00 O ATOM 424 CB LYS A 30 -8.563 12.207 -0.167 1.00 1.00 C ATOM 425 CG LYS A 30 -9.615 13.263 -0.586 1.00 1.00 C ATOM 426 CD LYS A 30 -10.160 14.191 0.523 1.00 1.00 C ATOM 427 CE LYS A 30 -9.166 15.057 1.320 1.00 1.00 C ATOM 428 NZ LYS A 30 -8.361 15.987 0.497 1.00 1.00 N ATOM 0 H LYS A 30 -6.939 12.424 -2.332 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.109 13.628 0.383 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -8.660 11.326 -0.801 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -8.758 11.886 0.856 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -9.176 13.887 -1.364 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -10.459 12.740 -1.035 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -10.888 14.861 0.065 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -10.703 13.570 1.236 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -9.720 15.634 2.060 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -8.491 14.400 1.868 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -7.608 16.404 1.081 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -7.936 15.468 -0.298 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -8.973 16.743 0.129 1.00 1.00 H new ATOM 442 N ALA A 31 -4.866 11.838 -0.312 1.00 1.00 N ATOM 443 CA ALA A 31 -3.640 11.263 0.232 1.00 1.00 C ATOM 444 C ALA A 31 -3.431 11.695 1.688 1.00 1.00 C ATOM 445 O ALA A 31 -4.004 12.692 2.135 1.00 1.00 O ATOM 446 CB ALA A 31 -2.468 11.776 -0.589 1.00 1.00 C ATOM 0 H ALA A 31 -4.752 12.207 -1.256 1.00 1.00 H new ATOM 0 HA ALA A 31 -3.712 10.176 0.192 1.00 1.00 H new ATOM 0 HB1 ALA A 31 -1.540 11.358 -0.199 1.00 1.00 H new ATOM 0 HB2 ALA A 31 -2.593 11.475 -1.629 1.00 1.00 H new ATOM 0 HB3 ALA A 31 -2.430 12.864 -0.528 1.00 1.00 H new ATOM 452 N ARG A 32 -2.643 10.936 2.451 1.00 1.00 N ATOM 453 CA ARG A 32 -2.560 11.133 3.891 1.00 1.00 C ATOM 454 C ARG A 32 -1.430 12.089 4.249 1.00 1.00 C ATOM 455 O ARG A 32 -1.701 13.149 4.810 1.00 1.00 O ATOM 456 CB ARG A 32 -2.517 9.775 4.600 1.00 1.00 C ATOM 457 CG ARG A 32 -3.751 8.901 4.281 1.00 1.00 C ATOM 458 CD ARG A 32 -5.092 9.431 4.825 1.00 1.00 C ATOM 459 NE ARG A 32 -5.615 10.579 4.055 1.00 1.00 N ATOM 460 CZ ARG A 32 -6.119 11.710 4.579 1.00 1.00 C ATOM 461 NH1 ARG A 32 -6.573 11.730 5.836 1.00 1.00 N ATOM 462 NH2 ARG A 32 -6.136 12.821 3.838 1.00 1.00 N ATOM 0 H ARG A 32 -2.056 10.182 2.093 1.00 1.00 H new ATOM 0 HA ARG A 32 -3.458 11.629 4.258 1.00 1.00 H new ATOM 0 HB2 ARG A 32 -1.613 9.243 4.304 1.00 1.00 H new ATOM 0 HB3 ARG A 32 -2.456 9.933 5.677 1.00 1.00 H new ATOM 0 HG2 ARG A 32 -3.832 8.797 3.199 1.00 1.00 H new ATOM 0 HG3 ARG A 32 -3.583 7.903 4.685 1.00 1.00 H new ATOM 0 HD2 ARG A 32 -5.827 8.626 4.811 1.00 1.00 H new ATOM 0 HD3 ARG A 32 -4.964 9.727 5.866 1.00 1.00 H new ATOM 0 HE ARG A 32 -5.592 10.507 3.038 1.00 1.00 H new ATOM 0 HH11 ARG A 32 -6.538 10.884 6.404 1.00 1.00 H new ATOM 0 HH12 ARG A 32 -6.954 12.592 6.227 1.00 1.00 H new ATOM 0 HH21 ARG A 32 -5.769 12.805 2.886 1.00 1.00 H new ATOM 0 HH22 ARG A 32 -6.516 13.686 4.224 1.00 1.00 H new ATOM 476 N HIS A 33 -0.177 11.711 3.995 1.00 1.00 N ATOM 477 CA HIS A 33 0.953 12.632 4.071 1.00 1.00 C ATOM 478 C HIS A 33 1.440 12.939 2.656 1.00 1.00 C ATOM 479 O HIS A 33 1.135 12.207 1.716 1.00 1.00 O ATOM 480 CB HIS A 33 2.046 12.140 5.035 1.00 1.00 C ATOM 481 CG HIS A 33 2.375 10.671 4.992 1.00 1.00 C ATOM 482 ND1 HIS A 33 1.477 9.702 5.410 1.00 1.00 N ATOM 483 CD2 HIS A 33 3.535 9.989 4.709 1.00 1.00 C ATOM 484 CE1 HIS A 33 2.095 8.514 5.320 1.00 1.00 C ATOM 485 NE2 HIS A 33 3.355 8.622 4.897 1.00 1.00 N ATOM 0 H HIS A 33 0.081 10.760 3.732 1.00 1.00 H new ATOM 0 HA HIS A 33 0.632 13.575 4.513 1.00 1.00 H new ATOM 0 HB2 HIS A 33 2.959 12.699 4.828 1.00 1.00 H new ATOM 0 HB3 HIS A 33 1.741 12.391 6.051 1.00 1.00 H new ATOM 0 HD2 HIS A 33 4.457 10.450 4.386 1.00 1.00 H new ATOM 0 HE1 HIS A 33 1.623 7.573 5.564 1.00 1.00 H new ATOM 0 HE2 HIS A 33 4.032 7.874 4.746 1.00 1.00 H new ATOM 493 N GLY A 34 2.206 14.020 2.510 1.00 1.00 N ATOM 494 CA GLY A 34 2.840 14.410 1.266 1.00 1.00 C ATOM 495 C GLY A 34 4.108 15.172 1.599 1.00 1.00 C ATOM 496 O GLY A 34 4.262 15.594 2.745 1.00 1.00 O ATOM 0 H GLY A 34 2.403 14.661 3.279 1.00 1.00 H new ATOM 0 HA2 GLY A 34 3.072 13.530 0.665 1.00 1.00 H new ATOM 0 HA3 GLY A 34 2.167 15.031 0.675 1.00 1.00 H new ATOM 500 N SER A 35 5.028 15.314 0.646 1.00 1.00 N ATOM 501 CA SER A 35 6.312 15.962 0.871 1.00 1.00 C ATOM 502 C SER A 35 7.042 16.074 -0.462 1.00 1.00 C ATOM 503 O SER A 35 7.000 15.169 -1.291 1.00 1.00 O ATOM 504 CB SER A 35 7.169 15.139 1.854 1.00 1.00 C ATOM 505 OG SER A 35 7.263 15.776 3.119 1.00 1.00 O ATOM 0 H SER A 35 4.899 14.979 -0.309 1.00 1.00 H new ATOM 0 HA SER A 35 6.145 16.951 1.299 1.00 1.00 H new ATOM 0 HB2 SER A 35 6.734 14.147 1.976 1.00 1.00 H new ATOM 0 HB3 SER A 35 8.168 15.000 1.440 1.00 1.00 H new ATOM 0 HG SER A 35 7.811 15.230 3.720 1.00 1.00 H new ATOM 511 N CYS A 36 7.744 17.185 -0.648 1.00 1.00 N ATOM 512 CA CYS A 36 8.666 17.324 -1.752 1.00 1.00 C ATOM 513 C CYS A 36 9.996 16.710 -1.351 1.00 1.00 C ATOM 514 O CYS A 36 10.458 16.946 -0.232 1.00 1.00 O ATOM 515 CB CYS A 36 8.871 18.782 -2.123 1.00 1.00 C ATOM 516 SG CYS A 36 9.997 18.934 -3.509 1.00 1.00 S ATOM 0 H CYS A 36 7.687 18.003 -0.041 1.00 1.00 H new ATOM 0 HA CYS A 36 8.252 16.814 -2.622 1.00 1.00 H new ATOM 0 HB2 CYS A 36 7.913 19.236 -2.376 1.00 1.00 H new ATOM 0 HB3 CYS A 36 9.266 19.328 -1.266 1.00 1.00 H new ATOM 521 N ASN A 37 10.592 15.947 -2.267 1.00 1.00 N ATOM 522 CA ASN A 37 11.939 15.405 -2.172 1.00 1.00 C ATOM 523 C ASN A 37 12.784 16.068 -3.260 1.00 1.00 C ATOM 524 O ASN A 37 12.228 16.524 -4.262 1.00 1.00 O ATOM 525 CB ASN A 37 11.871 13.885 -2.372 1.00 1.00 C ATOM 526 CG ASN A 37 13.247 13.278 -2.622 1.00 1.00 C ATOM 527 OD1 ASN A 37 13.481 12.672 -3.659 1.00 1.00 O ATOM 528 ND2 ASN A 37 14.182 13.469 -1.695 1.00 1.00 N ATOM 0 H ASN A 37 10.124 15.680 -3.133 1.00 1.00 H new ATOM 0 HA ASN A 37 12.387 15.603 -1.198 1.00 1.00 H new ATOM 0 HB2 ASN A 37 11.426 13.423 -1.491 1.00 1.00 H new ATOM 0 HB3 ASN A 37 11.217 13.659 -3.214 1.00 1.00 H new ATOM 0 HD21 ASN A 37 15.124 13.106 -1.839 1.00 1.00 H new ATOM 0 HD22 ASN A 37 13.956 13.978 -0.841 1.00 1.00 H new ATOM 535 N TYR A 38 14.108 16.136 -3.078 1.00 1.00 N ATOM 536 CA TYR A 38 14.990 16.601 -4.134 1.00 1.00 C ATOM 537 C TYR A 38 15.339 15.458 -5.094 1.00 1.00 C ATOM 538 O TYR A 38 14.459 14.994 -5.813 1.00 1.00 O ATOM 539 CB TYR A 38 16.204 17.383 -3.594 1.00 1.00 C ATOM 540 CG TYR A 38 17.121 17.906 -4.696 1.00 1.00 C ATOM 541 CD1 TYR A 38 16.560 18.567 -5.807 1.00 1.00 C ATOM 542 CD2 TYR A 38 18.459 17.467 -4.767 1.00 1.00 C ATOM 543 CE1 TYR A 38 17.273 18.666 -7.010 1.00 1.00 C ATOM 544 CE2 TYR A 38 19.161 17.539 -5.983 1.00 1.00 C ATOM 545 CZ TYR A 38 18.548 18.092 -7.120 1.00 1.00 C ATOM 546 OH TYR A 38 19.183 18.058 -8.326 1.00 1.00 O ATOM 0 H TYR A 38 14.582 15.875 -2.213 1.00 1.00 H new ATOM 0 HA TYR A 38 14.452 17.338 -4.729 1.00 1.00 H new ATOM 0 HB2 TYR A 38 15.850 18.223 -2.996 1.00 1.00 H new ATOM 0 HB3 TYR A 38 16.777 16.737 -2.929 1.00 1.00 H new ATOM 0 HD1 TYR A 38 15.574 19.000 -5.731 1.00 1.00 H new ATOM 0 HD2 TYR A 38 18.945 17.075 -3.886 1.00 1.00 H new ATOM 0 HE1 TYR A 38 16.840 19.185 -7.853 1.00 1.00 H new ATOM 0 HE2 TYR A 38 20.174 17.168 -6.043 1.00 1.00 H new ATOM 0 HH TYR A 38 18.518 18.022 -9.045 1.00 1.00 H new ATOM 556 N VAL A 39 16.602 15.017 -5.101 1.00 1.00 N ATOM 557 CA VAL A 39 17.238 14.132 -6.077 1.00 1.00 C ATOM 558 C VAL A 39 17.075 14.667 -7.510 1.00 1.00 C ATOM 559 O VAL A 39 16.245 15.534 -7.786 1.00 1.00 O ATOM 560 CB VAL A 39 16.877 12.639 -5.909 1.00 1.00 C ATOM 561 CG1 VAL A 39 16.976 12.211 -4.439 1.00 1.00 C ATOM 562 CG2 VAL A 39 15.531 12.194 -6.493 1.00 1.00 C ATOM 0 H VAL A 39 17.254 15.292 -4.367 1.00 1.00 H new ATOM 0 HA VAL A 39 18.306 14.151 -5.862 1.00 1.00 H new ATOM 0 HB VAL A 39 17.625 12.127 -6.514 1.00 1.00 H new ATOM 0 HG11 VAL A 39 16.717 11.156 -4.349 1.00 1.00 H new ATOM 0 HG12 VAL A 39 17.994 12.366 -4.083 1.00 1.00 H new ATOM 0 HG13 VAL A 39 16.287 12.806 -3.840 1.00 1.00 H new ATOM 0 HG21 VAL A 39 15.391 11.128 -6.313 1.00 1.00 H new ATOM 0 HG22 VAL A 39 14.725 12.752 -6.016 1.00 1.00 H new ATOM 0 HG23 VAL A 39 15.519 12.385 -7.566 1.00 1.00 H new ATOM 572 N PHE A 40 17.894 14.183 -8.442 1.00 1.00 N ATOM 573 CA PHE A 40 17.900 14.720 -9.797 1.00 1.00 C ATOM 574 C PHE A 40 16.519 14.551 -10.459 1.00 1.00 C ATOM 575 O PHE A 40 15.733 13.697 -10.042 1.00 1.00 O ATOM 576 CB PHE A 40 19.015 14.048 -10.619 1.00 1.00 C ATOM 577 CG PHE A 40 18.668 12.664 -11.131 1.00 1.00 C ATOM 578 CD1 PHE A 40 18.837 11.535 -10.307 1.00 1.00 C ATOM 579 CD2 PHE A 40 18.102 12.515 -12.413 1.00 1.00 C ATOM 580 CE1 PHE A 40 18.421 10.269 -10.755 1.00 1.00 C ATOM 581 CE2 PHE A 40 17.687 11.249 -12.858 1.00 1.00 C ATOM 582 CZ PHE A 40 17.841 10.127 -12.027 1.00 1.00 C ATOM 0 H PHE A 40 18.557 13.425 -8.283 1.00 1.00 H new ATOM 0 HA PHE A 40 18.106 15.790 -9.757 1.00 1.00 H new ATOM 0 HB2 PHE A 40 19.258 14.686 -11.469 1.00 1.00 H new ATOM 0 HB3 PHE A 40 19.912 13.980 -10.004 1.00 1.00 H new ATOM 0 HD1 PHE A 40 19.286 11.641 -9.331 1.00 1.00 H new ATOM 0 HD2 PHE A 40 17.987 13.376 -13.055 1.00 1.00 H new ATOM 0 HE1 PHE A 40 18.547 9.404 -10.121 1.00 1.00 H new ATOM 0 HE2 PHE A 40 17.249 11.138 -13.839 1.00 1.00 H new ATOM 0 HZ PHE A 40 17.514 9.155 -12.366 1.00 1.00 H new ATOM 592 N PRO A 41 16.156 15.372 -11.455 1.00 1.00 N ATOM 593 CA PRO A 41 16.846 16.581 -11.866 1.00 1.00 C ATOM 594 C PRO A 41 16.485 17.721 -10.904 1.00 1.00 C ATOM 595 O PRO A 41 17.373 18.389 -10.377 1.00 1.00 O ATOM 596 CB PRO A 41 16.363 16.839 -13.295 1.00 1.00 C ATOM 597 CG PRO A 41 14.955 16.239 -13.339 1.00 1.00 C ATOM 598 CD PRO A 41 15.010 15.103 -12.313 1.00 1.00 C ATOM 0 HA PRO A 41 17.933 16.498 -11.841 1.00 1.00 H new ATOM 0 HB2 PRO A 41 16.347 17.905 -13.522 1.00 1.00 H new ATOM 0 HB3 PRO A 41 17.019 16.367 -14.027 1.00 1.00 H new ATOM 0 HG2 PRO A 41 14.197 16.978 -13.078 1.00 1.00 H new ATOM 0 HG3 PRO A 41 14.709 15.868 -14.334 1.00 1.00 H new ATOM 0 HD2 PRO A 41 14.090 15.063 -11.730 1.00 1.00 H new ATOM 0 HD3 PRO A 41 15.115 14.138 -12.809 1.00 1.00 H new ATOM 606 N ALA A 42 15.183 17.923 -10.670 1.00 1.00 N ATOM 607 CA ALA A 42 14.620 19.036 -9.918 1.00 1.00 C ATOM 608 C ALA A 42 13.811 18.533 -8.717 1.00 1.00 C ATOM 609 O ALA A 42 13.559 17.333 -8.578 1.00 1.00 O ATOM 610 CB ALA A 42 13.739 19.864 -10.859 1.00 1.00 C ATOM 0 H ALA A 42 14.467 17.284 -11.017 1.00 1.00 H new ATOM 0 HA ALA A 42 15.426 19.657 -9.527 1.00 1.00 H new ATOM 0 HB1 ALA A 42 13.309 20.702 -10.311 1.00 1.00 H new ATOM 0 HB2 ALA A 42 14.343 20.241 -11.685 1.00 1.00 H new ATOM 0 HB3 ALA A 42 12.938 19.238 -11.252 1.00 1.00 H new ATOM 616 N HIS A 43 13.380 19.471 -7.869 1.00 1.00 N ATOM 617 CA HIS A 43 12.586 19.207 -6.678 1.00 1.00 C ATOM 618 C HIS A 43 11.228 18.636 -7.098 1.00 1.00 C ATOM 619 O HIS A 43 10.525 19.246 -7.903 1.00 1.00 O ATOM 620 CB HIS A 43 12.450 20.506 -5.875 1.00 1.00 C ATOM 621 CG HIS A 43 13.769 21.087 -5.435 1.00 1.00 C ATOM 622 ND1 HIS A 43 14.294 20.861 -4.170 1.00 1.00 N ATOM 623 CD2 HIS A 43 14.697 21.874 -6.076 1.00 1.00 C ATOM 624 CE1 HIS A 43 15.483 21.485 -4.113 1.00 1.00 C ATOM 625 NE2 HIS A 43 15.788 22.114 -5.249 1.00 1.00 N ATOM 0 H HIS A 43 13.583 20.462 -8.001 1.00 1.00 H new ATOM 0 HA HIS A 43 13.070 18.469 -6.038 1.00 1.00 H new ATOM 0 HB2 HIS A 43 11.922 21.243 -6.480 1.00 1.00 H new ATOM 0 HB3 HIS A 43 11.835 20.316 -4.995 1.00 1.00 H new ATOM 0 HD2 HIS A 43 14.593 22.253 -7.082 1.00 1.00 H new ATOM 0 HE1 HIS A 43 16.122 21.478 -3.242 1.00 1.00 H new ATOM 0 HE2 HIS A 43 16.630 22.649 -5.462 1.00 1.00 H new ATOM 633 N LYS A 44 10.878 17.458 -6.574 1.00 1.00 N ATOM 634 CA LYS A 44 9.748 16.648 -7.017 1.00 1.00 C ATOM 635 C LYS A 44 8.779 16.353 -5.868 1.00 1.00 C ATOM 636 O LYS A 44 9.193 15.970 -4.773 1.00 1.00 O ATOM 637 CB LYS A 44 10.276 15.367 -7.685 1.00 1.00 C ATOM 638 CG LYS A 44 11.190 14.539 -6.766 1.00 1.00 C ATOM 639 CD LYS A 44 11.775 13.302 -7.460 1.00 1.00 C ATOM 640 CE LYS A 44 12.673 13.609 -8.670 1.00 1.00 C ATOM 641 NZ LYS A 44 13.715 14.613 -8.374 1.00 1.00 N ATOM 0 H LYS A 44 11.393 17.031 -5.804 1.00 1.00 H new ATOM 0 HA LYS A 44 9.171 17.207 -7.754 1.00 1.00 H new ATOM 0 HB2 LYS A 44 9.431 14.752 -7.997 1.00 1.00 H new ATOM 0 HB3 LYS A 44 10.825 15.635 -8.588 1.00 1.00 H new ATOM 0 HG2 LYS A 44 12.005 15.169 -6.410 1.00 1.00 H new ATOM 0 HG3 LYS A 44 10.625 14.224 -5.889 1.00 1.00 H new ATOM 0 HD2 LYS A 44 12.352 12.732 -6.732 1.00 1.00 H new ATOM 0 HD3 LYS A 44 10.954 12.663 -7.786 1.00 1.00 H new ATOM 0 HE2 LYS A 44 13.149 12.688 -9.006 1.00 1.00 H new ATOM 0 HE3 LYS A 44 12.055 13.967 -9.493 1.00 1.00 H new ATOM 0 HZ1 LYS A 44 14.551 14.431 -8.966 1.00 1.00 H new ATOM 0 HZ2 LYS A 44 13.348 15.565 -8.577 1.00 1.00 H new ATOM 0 HZ3 LYS A 44 13.981 14.552 -7.371 1.00 1.00 H new ATOM 655 N CYS A 45 7.483 16.549 -6.130 1.00 1.00 N ATOM 656 CA CYS A 45 6.413 16.444 -5.148 1.00 1.00 C ATOM 657 C CYS A 45 5.924 14.997 -5.028 1.00 1.00 C ATOM 658 O CYS A 45 5.293 14.486 -5.956 1.00 1.00 O ATOM 659 CB CYS A 45 5.275 17.388 -5.548 1.00 1.00 C ATOM 660 SG CYS A 45 3.843 17.317 -4.444 1.00 1.00 S ATOM 0 H CYS A 45 7.145 16.792 -7.061 1.00 1.00 H new ATOM 0 HA CYS A 45 6.787 16.737 -4.167 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.654 18.410 -5.570 1.00 1.00 H new ATOM 0 HB3 CYS A 45 4.953 17.145 -6.561 1.00 1.00 H new ATOM 665 N ILE A 46 6.226 14.334 -3.906 1.00 1.00 N ATOM 666 CA ILE A 46 5.822 12.961 -3.618 1.00 1.00 C ATOM 667 C ILE A 46 4.639 12.996 -2.654 1.00 1.00 C ATOM 668 O ILE A 46 4.536 13.903 -1.821 1.00 1.00 O ATOM 669 CB ILE A 46 7.005 12.179 -3.013 1.00 1.00 C ATOM 670 CG1 ILE A 46 8.217 12.125 -3.962 1.00 1.00 C ATOM 671 CG2 ILE A 46 6.595 10.763 -2.570 1.00 1.00 C ATOM 672 CD1 ILE A 46 7.933 11.451 -5.309 1.00 1.00 C ATOM 0 H ILE A 46 6.774 14.753 -3.155 1.00 1.00 H new ATOM 0 HA ILE A 46 5.523 12.455 -4.536 1.00 1.00 H new ATOM 0 HB ILE A 46 7.309 12.731 -2.124 1.00 1.00 H new ATOM 0 HG12 ILE A 46 8.567 13.141 -4.144 1.00 1.00 H new ATOM 0 HG13 ILE A 46 9.029 11.592 -3.466 1.00 1.00 H new ATOM 0 HG21 ILE A 46 7.459 10.249 -2.150 1.00 1.00 H new ATOM 0 HG22 ILE A 46 5.811 10.830 -1.816 1.00 1.00 H new ATOM 0 HG23 ILE A 46 6.224 10.206 -3.430 1.00 1.00 H new ATOM 0 HD11 ILE A 46 8.838 11.455 -5.916 1.00 1.00 H new ATOM 0 HD12 ILE A 46 7.614 10.422 -5.141 1.00 1.00 H new ATOM 0 HD13 ILE A 46 7.145 11.995 -5.829 1.00 1.00 H new ATOM 684 N CYS A 47 3.742 12.010 -2.752 1.00 1.00 N ATOM 685 CA CYS A 47 2.606 11.933 -1.857 1.00 1.00 C ATOM 686 C CYS A 47 2.270 10.488 -1.484 1.00 1.00 C ATOM 687 O CYS A 47 2.506 9.573 -2.270 1.00 1.00 O ATOM 688 CB CYS A 47 1.463 12.746 -2.440 1.00 1.00 C ATOM 689 SG CYS A 47 0.298 13.244 -1.180 1.00 1.00 S ATOM 0 H CYS A 47 3.789 11.261 -3.443 1.00 1.00 H new ATOM 0 HA CYS A 47 2.844 12.385 -0.894 1.00 1.00 H new ATOM 0 HB2 CYS A 47 1.862 13.630 -2.937 1.00 1.00 H new ATOM 0 HB3 CYS A 47 0.948 12.158 -3.200 1.00 1.00 H new ATOM 694 N TYR A 48 1.775 10.280 -0.258 1.00 1.00 N ATOM 695 CA TYR A 48 1.633 8.972 0.366 1.00 1.00 C ATOM 696 C TYR A 48 0.163 8.614 0.605 1.00 1.00 C ATOM 697 O TYR A 48 -0.552 9.332 1.311 1.00 1.00 O ATOM 698 CB TYR A 48 2.390 8.994 1.700 1.00 1.00 C ATOM 699 CG TYR A 48 3.878 9.275 1.584 1.00 1.00 C ATOM 700 CD1 TYR A 48 4.341 10.588 1.370 1.00 1.00 C ATOM 701 CD2 TYR A 48 4.807 8.233 1.749 1.00 1.00 C ATOM 702 CE1 TYR A 48 5.708 10.831 1.163 1.00 1.00 C ATOM 703 CE2 TYR A 48 6.181 8.490 1.609 1.00 1.00 C ATOM 704 CZ TYR A 48 6.622 9.768 1.229 1.00 1.00 C ATOM 705 OH TYR A 48 7.928 9.976 0.907 1.00 1.00 O ATOM 0 H TYR A 48 1.455 11.043 0.339 1.00 1.00 H new ATOM 0 HA TYR A 48 2.045 8.214 -0.301 1.00 1.00 H new ATOM 0 HB2 TYR A 48 1.941 9.750 2.344 1.00 1.00 H new ATOM 0 HB3 TYR A 48 2.254 8.032 2.195 1.00 1.00 H new ATOM 0 HD1 TYR A 48 3.642 11.411 1.365 1.00 1.00 H new ATOM 0 HD2 TYR A 48 4.465 7.236 1.983 1.00 1.00 H new ATOM 0 HE1 TYR A 48 6.055 11.832 0.954 1.00 1.00 H new ATOM 0 HE2 TYR A 48 6.899 7.704 1.794 1.00 1.00 H new ATOM 0 HH TYR A 48 8.272 9.199 0.419 1.00 1.00 H new ATOM 715 N PHE A 49 -0.274 7.480 0.044 1.00 1.00 N ATOM 716 CA PHE A 49 -1.627 6.975 0.120 1.00 1.00 C ATOM 717 C PHE A 49 -1.555 5.488 0.499 1.00 1.00 C ATOM 718 O PHE A 49 -0.672 4.790 -0.006 1.00 1.00 O ATOM 719 CB PHE A 49 -2.340 7.087 -1.237 1.00 1.00 C ATOM 720 CG PHE A 49 -2.107 8.312 -2.116 1.00 1.00 C ATOM 721 CD1 PHE A 49 -0.810 8.645 -2.553 1.00 1.00 C ATOM 722 CD2 PHE A 49 -3.208 8.978 -2.696 1.00 1.00 C ATOM 723 CE1 PHE A 49 -0.606 9.751 -3.383 1.00 1.00 C ATOM 724 CE2 PHE A 49 -3.003 9.969 -3.678 1.00 1.00 C ATOM 725 CZ PHE A 49 -1.695 10.352 -4.021 1.00 1.00 C ATOM 0 H PHE A 49 0.342 6.872 -0.496 1.00 1.00 H new ATOM 0 HA PHE A 49 -2.181 7.558 0.856 1.00 1.00 H new ATOM 0 HB2 PHE A 49 -2.065 6.210 -1.822 1.00 1.00 H new ATOM 0 HB3 PHE A 49 -3.411 7.021 -1.048 1.00 1.00 H new ATOM 0 HD1 PHE A 49 0.032 8.042 -2.245 1.00 1.00 H new ATOM 0 HD2 PHE A 49 -4.212 8.728 -2.386 1.00 1.00 H new ATOM 0 HE1 PHE A 49 0.390 10.140 -3.531 1.00 1.00 H new ATOM 0 HE2 PHE A 49 -3.848 10.432 -4.165 1.00 1.00 H new ATOM 0 HZ PHE A 49 -1.532 11.108 -4.775 1.00 1.00 H new ATOM 735 N PRO A 50 -2.474 4.990 1.338 1.00 1.00 N ATOM 736 CA PRO A 50 -2.549 3.608 1.789 1.00 1.00 C ATOM 737 C PRO A 50 -3.083 2.716 0.672 1.00 1.00 C ATOM 738 O PRO A 50 -4.231 2.275 0.677 1.00 1.00 O ATOM 739 CB PRO A 50 -3.481 3.641 2.995 1.00 1.00 C ATOM 740 CG PRO A 50 -4.447 4.775 2.647 1.00 1.00 C ATOM 741 CD PRO A 50 -3.538 5.771 1.927 1.00 1.00 C ATOM 0 HA PRO A 50 -1.577 3.195 2.057 1.00 1.00 H new ATOM 0 HB2 PRO A 50 -4.002 2.693 3.129 1.00 1.00 H new ATOM 0 HB3 PRO A 50 -2.939 3.841 3.919 1.00 1.00 H new ATOM 0 HG2 PRO A 50 -5.262 4.433 2.008 1.00 1.00 H new ATOM 0 HG3 PRO A 50 -4.901 5.210 3.538 1.00 1.00 H new ATOM 0 HD2 PRO A 50 -4.089 6.319 1.162 1.00 1.00 H new ATOM 0 HD3 PRO A 50 -3.140 6.509 2.623 1.00 1.00 H new ATOM 749 N CYS A 51 -2.228 2.437 -0.303 1.00 1.00 N ATOM 750 CA CYS A 51 -2.562 1.683 -1.507 1.00 1.00 C ATOM 751 C CYS A 51 -2.700 0.182 -1.215 1.00 1.00 C ATOM 752 O CYS A 51 -2.050 -0.638 -1.859 1.00 1.00 O ATOM 753 CB CYS A 51 -1.501 1.985 -2.570 1.00 1.00 C ATOM 754 SG CYS A 51 0.154 1.356 -2.214 1.00 1.00 S ATOM 755 OXT CYS A 51 -3.552 -0.174 -0.212 1.00 0.00 O ATOM 0 H CYS A 51 -1.254 2.737 -0.278 1.00 1.00 H new ATOM 0 HA CYS A 51 -3.537 1.992 -1.884 1.00 1.00 H new ATOM 0 HB2 CYS A 51 -1.834 1.567 -3.520 1.00 1.00 H new ATOM 0 HB3 CYS A 51 -1.440 3.065 -2.701 1.00 1.00 H new TER 760 CYS A 51